An automated data processing and analysis pipeline for transmembrane proteins in detergent solutions

D. Molodenskiy; H. Mertens; D. Svergun

The copyright holder for this preprint (which was not peer-reviewed) is the . https://doi.org/10.1101/714303 doi: bioRxiv preprint values for toroidal volumes and R g values of detergent phases are calculated on the fly from geometrical considerations (39) and serve as additional constrains while modelling. The total computed volume and R g of the particle is then compared to the experimental V Porod and R g , obtained from step 2. If available, information from complementary methods (e.g. phase volumes or phase R g ) can be used to improve the reliability of the final model. Using a spherical 40 beads-per-diameter MONSA grid, together with the above mentioned geometrical restrictions, reliable low resolution models were obtained in a reasonable processing time about 10-15 minutes on a desktop PC (Intel Xeon CPU 3.7 GHz 8 Cores, 12.5 GB RAM). This algorithm is generally applicable to the reconstruction of both transmembrane and membraneassociated proteins. In the case of membrane-associated proteins one can simply shift the fixed "protein" phase to the edge/surface of the detergent disc and extend the protein/solvent phase cylinder outside the entire detergent disc region.